The quality of several modeling approaches for the structural study of some aliphatic liquid alcohols were inspected: Reverse Monte Carlo (RMC), molecular dynamics (MD), and united-atom MC simulations [COBISS.SI-ID 35714053]. For this purpose, a computer program for structural analysis of molecular configurations together with the appropriate aggregate classification scheme has been developed. It was found that a combination of neutron and X-ray diffraction data with pair radial distribution functions from MD simulations proved to be a modeling approach with the most conclusive results.
COBISS.SI-ID: 35714053
In this paper we described the main achievements in studying the partly quenched systems containing ions. These systems were traditionally studied using computer simulations, as well as the integral equation theory based on the Replica Ornstein-Zernike (ROZ) equation. The numerical procedure for solving the ROZ equation for systems with long-range Coulomb interaction, as well as the equation for calculating the chemical potential in the HNC approximation, was developed by us, in collaboration with our coworkers. The ROZ method gives results that are in excellent agreement with results of computer simulations, as well as in qualitative agreements with experimental observations. This, and the fact that the structure of the adsorbent needed can be taken directly form the experimental data, gives the method a broad applicability. The paper was written upon invitation of the editors of Annu. Rep. prog. chem. Sect C. Phys. Chem.
COBISS.SI-ID: 35086853
Progress in understanding the molecular basis of some important cellular processes is rather slow due to the lack of knowledge of forces that drive folding of G-quadruplex structures in guanine-rich DNA sequences. The reported kinetic models of bimolecular G-quadruplex folding are inappropriate since, as a rule, include single-step associations characterized by negative activation energies. Our approach in studying G-quadruplex folding is based on model mechanisms that involve only elementary steps that are characterized by positive activation energies and as such represents a new way of understanding of this complex process.
COBISS.SI-ID: 34876421